1-[1-(4-tert-butylphenyl)ethyl]-3-(3-hydroxypropyl)urea

C16H26N2O2 — CID 110901095

IUPAC1-[1-(4-tert-butylphenyl)ethyl]-3-(3-hydroxypropyl)urea
SMILESCC(NC(=O)NCCCO)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H26N2O2/c1-12(18-15(20)17-10-5-11-19)13-6-8-14(9-7-13)16(2,3)4/h6-9,12,19H,5,10-11H2,1-4H3,(H2,17,18,20)
InChIKeyDETXGLOQSPNCBF-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.73
Rot. Bonds5

About 1-[1-(4-tert-butylphenyl)ethyl]-3-(3-hydroxypropyl)urea

1-[1-(4-tert-butylphenyl)ethyl]-3-(3-hydroxypropyl)urea (PubChem CID 110901095) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[1-(4-tert-butylphenyl)ethyl]-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[1-(4-tert-butylphenyl)ethyl]-3-(3-hydroxypropyl)urea
PubChem CID110901095
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-[1-(4-tert-butylphenyl)ethyl]-3-(3-hydroxypropyl)urea
SMILESCC(NC(=O)NCCCO)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H26N2O2/c1-12(18-15(20)17-10-5-11-19)13-6-8-14(9-7-13)16(2,3)4/h6-9,12,19H,5,10-11H2,1-4H3,(H2,17,18,20)
InChIKeyDETXGLOQSPNCBF-UHFFFAOYSA-N
XLogP2.73
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-tert-butylphenyl)ethyl]-5-hydroxypentanamide
CID 79198933
1-(3-hydroxypropyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 110892252
1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea
CID 97006427
1-(3-hydroxypropyl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea
CID 111619428
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
CID 102519107
4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 98001662
1-[1-(4-chlorophenyl)ethyl]-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110024080
1-[1-(4-tert-butylphenyl)ethyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936623
1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94149101
1-[1-(4-tert-butylphenyl)ethyl]-3-[(2-methoxyphenyl)methyl]urea
CID 60541279
1-[3-(cyclopropylmethoxy)propyl]-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 86994280
1-[1-(4-tert-butylphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 60541277

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butylphenyl)ethyl]-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-[1-(4-tert-butylphenyl)ethyl]-3-(3-hydroxypropyl)urea (CID 110901095) is 1-[1-(4-tert-butylphenyl)ethyl]-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[1-(4-tert-butylphenyl)ethyl]-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[1-(4-tert-butylphenyl)ethyl]-3-(3-hydroxypropyl)urea is CC(NC(=O)NCCCO)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[1-(4-tert-butylphenyl)ethyl]-3-(3-hydroxypropyl)urea?
The InChIKey is DETXGLOQSPNCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12(18-15(20)17-10-5-11-19)13-6-8-14(9-7-13)16(2,3)4/h6-9,12,19H,5,10-11H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-[1-(4-tert-butylphenyl)ethyl]-3-(3-hydroxypropyl)urea?
1-[1-(4-tert-butylphenyl)ethyl]-3-(3-hydroxypropyl)urea has a molecular weight of 278.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butylphenyl)ethyl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 110901095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).